dr. G.H.L.A. Brocks (Gerard)

Engineering & Materials Science

# Density Functional Theory
# Doping (Additives)
# Graphene
# Oxygen Evolution Reaction
# Perovskite
# Perovskite Solar Cells
# Transition Metals

Physics & Astronomy

# Perovskites

Faculty of Science and Technology (TNW), Computational Chemical Physics (CCP)

Bracesco, A. E. A., Jansen, J. W. P., Xue, H., Zardetto, V. , Brocks, G., Kessels, W. M. M., Tao, S., & Creatore, M. (2023). In Situ IR Spectroscopy Studies of Atomic Layer-Deposited SnO₂ on Formamidinium-Based Lead Halide Perovskite. ACS Applied Materials and Interfaces, 15(31), 38018-38028. https://doi.org/10.1021/acsami.3c05647

Qin, Z., Xue, H., Qin, M., Li, Y., Wu, X., Wu, W. R., Su, C. J. , Brocks, G., Tao, S., & Lu, X. (2023). Critical Influence of Organic A′-Site Ligand Structure on 2D Perovskite Crystallization. Small, 19(12), [2206787]. https://doi.org/10.1002/smll.202206787

Xue, H., Vicent-Luna, J. M., Tao, S. , & Brocks, G. (2023). Compound Defects in Halide Perovskites: A First-Principles Study of CsPbI₃. The Journal of physical chemistry C, 127(2), 1189-1197. https://doi.org/10.1021/acs.jpcc.2c06789

Chen, Z., Xue, H. , Brocks, G. , Bobbert, P. A., & Tao, S. (2023). Thermodynamic Origin of the Photostability of the Two-Dimensional Perovskite PEA₂Pb(I_1-xBr_x)₄. ACS Energy Letters, 8(2), 943-949. https://doi.org/10.1021/acsenergylett.2c02463

Gao, Y. , & Brocks, G. (2023). Edge reconstruction of 2D-Xene (X = Si, Ge, Sn) zigzag nanoribbons. Physica E: Low-Dimensional Systems and Nanostructures, 148, [115655]. https://doi.org/10.1016/j.physe.2023.115655

Zhang, X., Qiu, W., Apergi, S., Singh, S., Marchezi, P., Song, W., Sternemann, C., Elkhouly, K., Zhang, D., Aguirre, A., Merckx, T., Krishna, A., Shi, Y., Bracesco, A., van Helvoirt, C., Bens, F., Zardetto, V., D’Haen, J., Yu, A., ... Poortmans, J. (2023). Minimizing the Interface-Driven Losses in Inverted Perovskite Solar Cells and Modules. ACS Energy Letters, 8(6), 2532-2542. https://doi.org/10.1021/acsenergylett.3c00697

Ren, N., Wang, P., Jiang, J., Li, R., Han, W., Liu, J., Zhu, Z., Chen, B., Xu, Q., Li, T., Shi, B., Huang, Q., Zhang, D., Apergi, S. , Brocks, G., Zhu, C., Tao, S., Zhao, Y., & Zhang, X. (2023). Multifunctional Additive CdAc₂ for Efficient Perovskite-Based Solar Cells. Advanced materials, 35(32), [2211806]. https://doi.org/10.1002/adma.202211806

Apergi, S., Koch, C. , Brocks, G., Olthof, S., & Tao, S. (2022). Decomposition of Organic Perovskite Precursors on MoO₃: Role of Halogen and Surface Defects. ACS Applied Materials and Interfaces, 14(30), 34208-34219. https://doi.org/10.1021/acsami.1c20847

Onwudinanti, C., Pols, M. , Brocks, G., Koelman, V., Van Duin, A. C. T., Morgan, T., & Tao, S. (2022). A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium-The Role of Grain Boundaries. The Journal of physical chemistry C, 126(13), 5950-5959. https://doi.org/10.1021/acs.jpcc.1c08776

Xue, H. , Brocks, G., & Tao, S. (2022). Intrinsic defects in primary halide perovskites: A first-principles study of the thermodynamic trends. Physical Review Materials , 6(5), [055402]. https://doi.org/10.1103/PhysRevMaterials.6.055402

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